1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea

C30H28F3N3O2 — CID 58921203

IUPAC1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCCc1ccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccccn2)c(OC)c1
InChIInChI=1S/C30H28F3N3O2/c1-3-21-15-16-25(26(18-21)38-2)35-28(37)36-29(27-14-7-8-17-34-27,20-22-10-5-4-6-11-22)23-12-9-13-24(19-23)30(31,32)33/h4-19H,3,20H2,1-2H3,(H2,35,36,37)
InChIKeyAAUSGLQALGDRSR-UHFFFAOYSA-N
MW519.57 g/mol
LogP6.98
Rot. Bonds8

About 1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea

1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (PubChem CID 58921203) has the molecular formula C30H28F3N3O2 and a molecular weight of 519.57 g/mol. Its IUPAC name is 1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
PubChem CID58921203
Molecular FormulaC30H28F3N3O2
Molecular Weight519.57 g/mol
Exact Mass519.21
IUPAC Name1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea
SMILESCCc1ccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccccn2)c(OC)c1
InChIInChI=1S/C30H28F3N3O2/c1-3-21-15-16-25(26(18-21)38-2)35-28(37)36-29(27-14-7-8-17-34-27,20-22-10-5-4-6-11-22)23-12-9-13-24(19-23)30(31,32)33/h4-19H,3,20H2,1-2H3,(H2,35,36,37)
InChIKeyAAUSGLQALGDRSR-UHFFFAOYSA-N
XLogP6.98
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.57
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The IUPAC name of 1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea (CID 58921203) is 1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea.
What is the SMILES notation for 1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The canonical SMILES for 1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is CCc1ccc(NC(=O)NC(Cc2ccccc2)(c2cccc(C(F)(F)F)c2)c2ccccn2)c(OC)c1.
What is the InChIKey of 1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
The InChIKey is AAUSGLQALGDRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N3O2/c1-3-21-15-16-25(26(18-21)38-2)35-28(37)36-29(27-14-7-8-17-34-27,20-22-10-5-4-6-11-22)23-12-9-13-24(19-23)30(31,32)33/h4-19H,3,20H2,1-2H3,(H2,35,36,37).
What are the key properties of 1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea?
1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea has a molecular weight of 519.57 g/mol, XLogP of 6.98, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2-methoxyphenyl)-3-[2-phenyl-1-pyridin-2-yl-1-[3-(trifluoromethyl)phenyl]ethyl]urea is sourced from PubChem (CID 58921203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).